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The structure and electronic properties of hexagonal Fe{sub 2}Si

On the basis of first principle calculations, we show that a hexagonal structure of Fe{sub 2}Si is a ferromagnetic crystal. The result of the phonon spectra indicates that it is a stable structure. Such material exhibits a spin-polarized and half-metal-like band structure. From the calculations of g...

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Published in:	AIP advances 2016-06, Vol.6 (6)
Main Authors:	Tang, Chi Pui, Tam, Kuan Vai, Zhang, Xiaoping, Xiong, Shi Jie, Cao, Jie
Format:	Article
Language:	English
Subjects:	APPROXIMATIONS CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY CRYSTAL STRUCTURE CRYSTALS DENSITY OF STATES ELECTRONS FERMI LEVEL FERROMAGNETIC MATERIALS HEXAGONAL LATTICES IRON SILICIDES METALS PHONONS REFLECTION SPECTRA SPIN SPIN ORIENTATION
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creator	Tang, Chi Pui Tam, Kuan Vai Zhang, Xiaoping Xiong, Shi Jie Cao, Jie
description	On the basis of first principle calculations, we show that a hexagonal structure of Fe{sub 2}Si is a ferromagnetic crystal. The result of the phonon spectra indicates that it is a stable structure. Such material exhibits a spin-polarized and half-metal-like band structure. From the calculations of generalized gradient approximation, metallic and semiconducting behaviors are observed with a direct and nearly 0 eV band gap in various spin channels. The densities of states in the vicinity of the Fermi level is mainly contributed from the d-electrons of Fe. We calculate the reflection spectrum of Fe{sub 2}Si, which has minima at 275 nm and 3300 nm with reflectance of 0.27 and 0.49, respectively. Such results may provide a reference for the search of hexagonal Fe{sub 2}Si in experiments. With this band characteristic, the material may be applied in the field of novel spintronics devices.
doi_str_mv	10.1063/1.4954667
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subjects	APPROXIMATIONS CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY CRYSTAL STRUCTURE CRYSTALS DENSITY OF STATES ELECTRONS FERMI LEVEL FERROMAGNETIC MATERIALS HEXAGONAL LATTICES IRON SILICIDES METALS PHONONS REFLECTION SPECTRA SPIN SPIN ORIENTATION
title	The structure and electronic properties of hexagonal Fe{sub 2}Si
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